(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-4-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile

C22H22Cl2F2N2 — CID 58222861

IUPAC(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-4-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile
SMILESCC(C)(C)C[C@@H]1CN[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C22H22Cl2F2N2/c1-21(2,3)10-13-11-28-20(15-5-4-6-17(24)19(15)26)22(13,12-27)16-8-7-14(23)9-18(16)25/h4-9,13,20,28H,10-11H2,1-3H3/t13-,20-,22-/m1/s1
InChIKeyMCSPHTPNQWIYOV-IIYZAJTGSA-N
MW423.33 g/mol
LogP6.43
Rot. Bonds3

About (2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-4-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile

(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-4-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile (PubChem CID 58222861) has the molecular formula C22H22Cl2F2N2 and a molecular weight of 423.33 g/mol. Its IUPAC name is (2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-4-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-4-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile
PubChem CID58222861
Molecular FormulaC22H22Cl2F2N2
Molecular Weight423.33 g/mol
Exact Mass422.11
IUPAC Name(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-4-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile
SMILESCC(C)(C)C[C@@H]1CN[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C22H22Cl2F2N2/c1-21(2,3)10-13-11-28-20(15-5-4-6-17(24)19(15)26)22(13,12-27)16-8-7-14(23)9-18(16)25/h4-9,13,20,28H,10-11H2,1-3H3/t13-,20-,22-/m1/s1
InChIKeyMCSPHTPNQWIYOV-IIYZAJTGSA-N
XLogP6.43
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.33
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-4-(2,2-dimethylpropyl)-1-formylpyrrolidine-3-carbonitrile
CID 173046068
3-[2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]propanoic acid
CID 75631950
(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)-N-[2-(methylamino)-2-oxoethyl]pyrrolidine-1-carboxamide
CID 51356969
2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-4-(2,2-dimethylpropyl)-1-[(6-oxo-2,3-dihydro-1H-pyridin-3-yl)sulfonyl]pyrrolidine-3-carbonitrile
CID 67115111
4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-1-(2,2-dihydroxyethyl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile
CID 123490694
2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)-N-(1-methylsulfonylpiperidin-4-yl)pyrrolidine-1-carboxamide
CID 75631467
(4S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
CID 138110054
(2S,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
CID 59249429
3-[[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]amino]benzoic acid
CID 51354449
2-[(2S,3R,4S)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)pyrrolidin-1-yl]acetic acid
CID 51355303
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid;ethane
CID 138958210
(3R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile;2-oxa-6-azaspiro[3.3]heptane-6-carbaldehyde
CID 143958793

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-4-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile?
The IUPAC name of (2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-4-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile (CID 58222861) is (2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-4-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile.
What is the SMILES notation for (2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-4-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile?
The canonical SMILES for (2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-4-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile is CC(C)(C)C[C@@H]1CN[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F.
What is the InChIKey of (2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-4-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile?
The InChIKey is MCSPHTPNQWIYOV-IIYZAJTGSA-N. The full InChI is InChI=1S/C22H22Cl2F2N2/c1-21(2,3)10-13-11-28-20(15-5-4-6-17(24)19(15)26)22(13,12-27)16-8-7-14(23)9-18(16)25/h4-9,13,20,28H,10-11H2,1-3H3/t13-,20-,22-/m1/s1.
What are the key properties of (2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-4-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile?
(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-4-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile has a molecular weight of 423.33 g/mol, XLogP of 6.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-4-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile is sourced from PubChem (CID 58222861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).